[email protected]
CAS 114233-80-6 1,3,5-Tris(2-propynyloxy)benzene molecular structure lightbox
CAS RN: 114233-80-6

1,3,5-Tris(2-propynyloxy)benzene

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260603 100mg / 250mg / 1g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: ICTT3135
  • Purity/Analytical Methods: >98.0%(T)
GET A QUOTE

114233-80-6 / 1,3,5-tris(prop-2-ynoxy)benzene

1,3,5-Tris(2-propynyloxy)benzene | 1,3,5-tris(prop-2-ynyloxy)benzene | 1,3,5-tris(prop-2-ynoxy)benzene

Standard CAS: 114233-80-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114233-80-6
Multi CAS
No
Molecular Formula
C15H12O3
Molecular Weight
240.250000
Exact Mass
240.078644
SMILES
C#CCOC1=CC(=CC(=C1)OCC#C)OCC#C
InChI
InChI=1S/C15H12O3/c1-4-7-16-13-10-14(17-8-5-2)12-15(11-13)18-9-6-3/h1-3,10-12H,7-9H2
InChIKey
WVZIFQJSKQJHDU-UHFFFAOYSA-N
Synonyms
1,3,5-Tris(2-propynyloxy)benzene 1,3,5-tris(prop-2-ynyloxy)benzene 1,3,5-tris(prop-2-ynoxy)benzene 1,3,5-Tris(propargyloxy)benzene 1,3,5-TRIS(PROP-2-YN-1-YLOXY)BENZENE

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
69.43
TPSA
27.69

LogP / Solubility

WLOGP
1.72
MLOGP
1.52
XLogP3
2.2
Consensus LogP
1.81
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us